1-(1-methylindol-3-yl)prop-2-en-1-one

C12H11NO — CID 12996575

IUPAC1-(1-methylindol-3-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C12H11NO/c1-3-12(14)10-8-13(2)11-7-5-4-6-9(10)11/h3-8H,1H2,2H3
InChIKeyFCDUNGRLUVJCBS-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.55
Rot. Bonds2

About 1-(1-methylindol-3-yl)prop-2-en-1-one

1-(1-methylindol-3-yl)prop-2-en-1-one (PubChem CID 12996575) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-(1-methylindol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-methylindol-3-yl)prop-2-en-1-one
PubChem CID12996575
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name1-(1-methylindol-3-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C12H11NO/c1-3-12(14)10-8-13(2)11-7-5-4-6-9(10)11/h3-8H,1H2,2H3
InChIKeyFCDUNGRLUVJCBS-UHFFFAOYSA-N
XLogP2.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylindol-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-methylindol-3-yl)prop-2-en-1-one (CID 12996575) is 1-(1-methylindol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-methylindol-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-methylindol-3-yl)prop-2-en-1-one is C=CC(=O)c1cn(C)c2ccccc12.
What is the InChIKey of 1-(1-methylindol-3-yl)prop-2-en-1-one?
The InChIKey is FCDUNGRLUVJCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-3-12(14)10-8-13(2)11-7-5-4-6-9(10)11/h3-8H,1H2,2H3.
What are the key properties of 1-(1-methylindol-3-yl)prop-2-en-1-one?
1-(1-methylindol-3-yl)prop-2-en-1-one has a molecular weight of 185.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylindol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 12996575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).